《量子化學軟件包》(Gaussian 09 )v7.0 Rev A.02[壓縮包] 簡介： 中文名 : 量子化學軟件包 英文名 : Gaussian 09 資源格式 : 壓縮包 版本 : v7.0 Rev A.02 發行時間 : 2011年 語言 : 英文 簡介 : GAUSSIAN是一個量子化學軟件包，它是目前應用最廣泛的計算化學軟件之一，其代碼最初由理論化學家、1998年諾貝爾化學獎得主約翰·波普爵士編寫，其名稱來自於波普在軟件中所使用的高斯型基組。使用高
"《量子化學軟件包》(Gaussian 09 )v7.0 Rev A.02[壓縮包]"介紹
中文名: 量子化學軟件包
英文名: Gaussian 09
資源格式: 壓縮包
版本: v7.0 Rev A.02
發行時間: 2011年
語言: 英文
簡介:
GAUSSIAN是一個量子化學軟件包，它是目前應用最廣泛的計算化學軟件之一，其代碼最初由理論化學家、1998年諾貝爾化學獎得主約翰·波普爵士編寫，其名稱來自於波普在軟件中所使用的高斯型基組。使用高斯型基組是波普為簡化計算過程縮短計算時間所引入的一項重要近似。Gaussian軟件的出現降低了量子化學計算的門檻，使得從頭計算方法可以廣泛使用，從而極大地推動了其在方法學上的進展。最初，Gaussian的著作權屬於約翰·波普供職的卡內基梅隆大學，目前其版權持有者是Gaussian, Inc.公司
Gaussian 09是Gaussian系列產品的最新版本，用來進行電子結構計算。Gaussian 09是化學家、化學工程師、生化學家、物理學家的得力工具，能廣泛應用於化學研究領域。
詳細介紹：
Gaussian 是進行半經驗計算和從頭計算量子化學軟件，可以研究：
分子能量和結構
過渡態的能量和結構
化學鍵以及反應能量
分子軌道
偶極矩和多極矩
原子電荷和電勢
振動頻率
紅外和拉曼光譜
NMR
極化率和超極化率
熱力學性質
反應路徑
基於量子力學的基本原理，Gaussian能預測能量、分子結構、分子的振動頻率以及各種分子性質。Gaussian可以計算各種條件下的分子或化學反應體系，無論化合物處於穩態或處於試驗無法觀察到的過渡態。
Gaussian 09 is the latest in the Gaussian series of programs. It provides state-of-the-art capabilities for electronic structure modeling. Gaussian 09 is licensed for a wide variety of computer systems. All versions of Gaussian 09 contain every scientific/modeling feature, and none imposes any artificial limitations on calculations other than your computing resources and patience.
The Gaussian 09 versions for Windows computers and Power-PC-based Mac OS X computers are known as Gaussian 09W and Gaussian 09M (respectively). Gaussian 09 for Intel-based Mac OS X computers is generally licensed in the same way as other Linux/UNIX versions. A single-CPU 32-bit version is also available as a shrink-wrap licensed product which is known as Gaussian 09IM.
All Linux/UNIX versions of Gaussian 09 can run on single CPU systems and in parallel on shared-memory multiprocessor systems. Gaussian 09W is available in separate single CPU and multiprocessor versions. Gaussian 09M is available in a single-CPU version only. For cluster and network parallel execution, the Linda parallel computing environment software must also be licensed. An updated version of Linda is required for all versions of G09.
What's New in Gaussian 09
New Features, New Chemistry
Gaussian 09 offers new features and performance enhancements which will enable you to model molecular systems of increasing size, with more accuracy, and/or under a broader range of real world conditions. We will introduce you to the most important of these capabilities here. For more information, consult the Gaussian 09 User's Reference, which is also available online here.
Model Reactions of Very Large Systems with ONIOM
Gaussian's ONIOM facility offers 2 and 3 layer ONIOM calculations using any applicable method for any layer and supporting both MO:MM and MO:MO models. All molecular properties can be predicted by ONIOM calculations, and standard program features are all supported (e.g., wavefunction stability calculations).
The ONIOM facility has been significantly enhanced in Gaussian 09 [1-4,40]. For example, it now includes electronic embedding for MO:MM transition structure optimizations and frequency calculations (whereby the electrostatic properties of the MM region are taken into account during computations on the QM region). It also provides a fast, reliable optimization algorithm that takes the coupling between atoms in the model system and those only in the MM layer into account and uses microiterations for the latter between traditional optimization steps on the model system. Gaussian 09 provides many additional enhancements to the ONIOM facility, including the following:
Transition state optimizations.
Much faster IRC calculations [37-39].
Analytic frequency calculations including electronic embedding, with a specialized algorithm for very large MM regions.
Calculations in solution.
Enhanced customizable MM force fields.
New implementations [5] of AM1, PM3, PM3MM, PM6 and PDDG semi-empirical methods with true analytic gradients and frequencies.
A powerful, flexible facility for constructing ONIOM initial guesses using different guesses for each layer, including the results of previous calculations.
General performance enhancements.
Study Excited States in the Gas Phase and in Solution
Gaussian 09 includes many new features for studying excited state systems, reactions and processes:
Analytic time-dependent DFT (TD-DFT) gradients, allowing for DFT-quality optimizations for excited state structures [6-7,36].
The equations of motion coupled cluster singles and doubles (EOM-CCSD) method [8-12,40], a high accuracy method comparable to CCSD for the ground state.
State-specific solvation excitations and de-excitations [13-14].
Franck-Condon and Herzberg-Teller analyses (and FCHT) [15-18].
Full support for CIS and TD-DFT calculations in solution (equilibrium and non-equilibrium) [7,19-20].
Enhanced Solvent Effects Capabilities
Gaussian 09 provides significantly enhanced solvation features [13-14,21,41]. In addition to the excited state features mentioned above, the SCRF facility also includes a new implementation incorporating a continuous surface charge formalism that ensures continuity, smoothness and robustness of the reaction field, and which also has continuous derivatives with respect to atomic positions and external perturbing fields. This results in faster, more reliable optimizations (comparable in job time to ones in the gas phase) and accurate frequency calculations in solution. Gaussian 09 also provides the SMD method for predicting absolute solvation energies and partition coefficients [22].
Additional Spectra Prediction
Analytic HF and DFT first hyperpolarizabilities and numeric second hyperpolarizabilities.
Analytic static and dynamic Raman intensities (HF and DFT).
Analytic dynamic ROA intensities (HF and DFT) [23-28].
Enhanced anharmonic frequency calculations [29-30].
New and Enhanced Methods
Analytic gradients for the Brueckner Doubles (BD) method [31].
Many new DFT functionals, including ones incorporating long range corrections, empirical dispersion, and double hybrids. See this page.
Restricted open shell (RO) calculations for MP3 and MP4 energies [32-34] and CCSD energies [35].
New implementations [5] of AM1, PM3, PM3MM, PM6 and PDDG semi-empirical methods with true analytic gradients and frequencies. Semi-empirical parameters also fully customizable. Solvent effects are also supported with these methods.
Ease-of-Use Features
Reliable restarts of many more calculation types.
Freezing atoms by type, fragment, ONIOM layer and/or PDB residue.
Selecting and sorting normal modes of interest during a frequency calculation, and saving and reading normal modes to and from the checkpoint file.
Saving post-SCF amplitudes to the checkpoint file for future reuse as the initial guess for a calculation with a larger basis set.
Population analysis of individual orbitals.
Fragment-based initial guess and population analysis.
Support for PDB information: atom and residue names, residue numbers, chain IDs, and secondary structures.
Performance Improvements
We have made substantial performance improvements throughout the program. Some of the largest speedups include optimizations for large molecules, frequency calculations on large molecules (as much as 16x in parallel), IRC calculations (~3x faster), and optical rotations (~2x faster).
Selected References
For space reasons, the following list includes primarily recent references, especially for enhancements to previously released capabilities. See the Gaussian 09 User's Reference for comprehensive citation lists for all program features.1 T. Vreven, M. J. Frisch, K. N. Kudin, H. B. Schlegel, and K. Morokuma, Mol. Phys., 104 (2006) 701.
2 T. Vreven and K. Morokuma, in Annual Reports in Computational Chem., Ed. D. C. Spellmeyer, Vol. 2 (Elsevier, 2006) 35.
3 F. Clemente, T. Vreven, and M. J. Frisch, in Quantum Biochemistry, Ed. C. Matta (Wiley VCH, 2008).
4 T. Vreven and K. Morokuma, in Continuum Solvation Models in Chemical Physics, Ed. B. Mennucci and R. Cammi (Wiley, 2008).
5 M. J. Frisch, G. Scalmani, T. Vreven, and G. Zheng, Mol. Phys., 107 (2009) 881.
6 F. Furche and R. Ahlrichs, J. Chem. Phys., 117 (2002) 7433.
7 G. Scalmani, M. J. Frisch, B. Mennucci, J. Tomasi, R. Cammi, and V. Barone, J. Chem. Phys., 124 (2006) 094107: 1.
8 H. Koch and P. Jørgensen, J. Chem. Phys., 93 (1990) 3333.
9 J. F. Stanton and R. J. Bartlett, J. Chem. Phys., 98 (1993) 7029.
10 H. Koch, R. Kobayashi, A. Sánchez de Merás, and P. Jørgensen, J. Chem. Phys., 100 (1994) 4393.
11 M. Kállay and J. Gauss, J. Chem. Phys., 121 (2004) 9257.
12 M. Caricato, G. W. Trucks and M. J. Frisch, J. Chem. Phys., in press.
13 R. Improta, V. Barone, G. Scalmani, and M. J. Frisch, J. Chem. Phys., 125 (2006) 054103: 1.
14 R. Improta, G. Scalmani, M. J. Frisch, and V. Barone, J. Chem. Phys., 127 (2007) 074504: 1.
15 V. Barone, J. Bloino, M. Biczysko, and F. Santoro, J. Chem. Theory and Comput., 5 (2009) 540.
16 F. Santoro, R. Improta, A. Lami, J. Bloino, and V. Barone, J. Chem. Phys., 126 (2007) 084509: 1.
17 F. Santoro, A. Lami, R. Improta, and V. Barone, J. Chem. Phys., 126 (2007) 184102.
18 F. Santoro, A. Lami, R. Improta, J. Bloino, and V. Barone, J. Chem. Phys., 128 (2008) 224311.
19 R. Cammi, B. Mennucci, and J. Tomasi, J. Phys. Chem. A, 104 (2000) 5631.
20 M. Cossi and V. Barone, J. Chem. Phys., 115 (2001) 4708.
21 J. Tomasi, B. Mennucci, and R. Cammi, Chem. Rev., 105 (2005) 2999.
22 A. V. Marenich, C. J. Cramer, and D. G. Truhlar, J. Phys. Chem. B, 113 (2009) 6378.
23 T. Helgaker, K. Ruud, K. L. Bak, P. Jørgensen, and J. Olsen, Faraday Discuss., 99 (1994) 165.
24 R. K. Dukor and L. A. Nafie, in Encyclopedia of Analytical Chemistry: Instrumentation and Applications, Ed. R. A. Meyers (Wiley & Sons, Chichester, 2000) 662.
25 K. Ruud, T. Helgaker, and P. Bour, J. Phys. Chem. A, 106 (2002) 7448.
26 L. D. Barron, Molecular Light Scattering and Optical Activity, 2nd ed. (Cambridge University Press, Cambridge, UK, 2004).
27 A. J. Thorvaldsen, K. Ruud, K. Kristensen, P. Jørgensen, and S. Coriani, J. Chem. Phys., 129 (2008) 214108.
28 J. R. Cheeseman, G. S. Scalmani, and M. J. Frisch, in prep.
29 V. Barone, J. Chem. Phys., 120 (2004) 3059.
30 V. Barone, J. Chem. Phys., 122 (2005) 014108: 1.
31 R. Kobayashi, N. C. Handy, R. D. Amos, G. W. Trucks, M. J. Frisch, and J. A. Pople, J. Chem. Phys., 95 (1991) 6723.
32 P. J. Knowles, J. S. Andrews, R. D. Amos, N. C. Handy, and J. A. Pople, Chem. Phys. Lett., 186 (1991) 130.
33 W. J. Lauderdale, J. F. Stanton, J. Gauss, J. D. Watts, and R. J. Bartlett, Chem. Phys. Lett., 187 (1991) 21.
34 W. J. Lauderdale, J. F. Stanton, J. Gauss, J. D. Watts, and R. J. Bartlett, J. Chem. Phys., 97 (1992) 6606.
35 J. D. Watts, J. Gauss, and R. J. Bartlett, J. Chem. Phys., 98 (1993) 8718.
36 M. Caricato, B. Mennucci, J. Tomasi, F. Ingrosso, R. Cammi, S. Corni, and G. Scalmani, J. Chem. Phys., 124 (2006) 124520.
37 H. P. Hratchian and H. B. Schlegel, in Theory and Applications of Computational Chemistry: The First 40 Years, Ed. C. E. Dykstra, G. Frenking, K. S. Kim, and G. Scuseria (Elsevier, Amsterdam, 2005) 195.
38 H. P. Hratchian and H. B. Schlegel, J. Chem. Phys., 120 (2004) 9918.
39 H. P. Hratchian and H. B. Schlegel, J. Chem. Theory and Comput., 1 (2005) 61.
40 M. Caricato, T. Vreven, G. W. Trucks, M. J. Frisch and K. B. Wiberg, J. Chem. Phys., 131 (2009) 134105.
41 G. Scalmani and M. J. Frisch, in prep.
代碼
英文名: Gaussian 09
資源格式: 壓縮包
版本: v7.0 Rev A.02
發行時間: 2011年
語言: 英文
簡介:
GAUSSIAN是一個量子化學軟件包，它是目前應用最廣泛的計算化學軟件之一，其代碼最初由理論化學家、1998年諾貝爾化學獎得主約翰·波普爵士編寫，其名稱來自於波普在軟件中所使用的高斯型基組。使用高斯型基組是波普為簡化計算過程縮短計算時間所引入的一項重要近似。Gaussian軟件的出現降低了量子化學計算的門檻，使得從頭計算方法可以廣泛使用，從而極大地推動了其在方法學上的進展。最初，Gaussian的著作權屬於約翰·波普供職的卡內基梅隆大學，目前其版權持有者是Gaussian, Inc.公司
Gaussian 09是Gaussian系列產品的最新版本，用來進行電子結構計算。Gaussian 09是化學家、化學工程師、生化學家、物理學家的得力工具，能廣泛應用於化學研究領域。
詳細介紹：
Gaussian 是進行半經驗計算和從頭計算量子化學軟件，可以研究：
分子能量和結構
過渡態的能量和結構
化學鍵以及反應能量
分子軌道
偶極矩和多極矩
原子電荷和電勢
振動頻率
紅外和拉曼光譜
NMR
極化率和超極化率
熱力學性質
反應路徑
基於量子力學的基本原理，Gaussian能預測能量、分子結構、分子的振動頻率以及各種分子性質。Gaussian可以計算各種條件下的分子或化學反應體系，無論化合物處於穩態或處於試驗無法觀察到的過渡態。
Gaussian 09 is the latest in the Gaussian series of programs. It provides state-of-the-art capabilities for electronic structure modeling. Gaussian 09 is licensed for a wide variety of computer systems. All versions of Gaussian 09 contain every scientific/modeling feature, and none imposes any artificial limitations on calculations other than your computing resources and patience.
The Gaussian 09 versions for Windows computers and Power-PC-based Mac OS X computers are known as Gaussian 09W and Gaussian 09M (respectively). Gaussian 09 for Intel-based Mac OS X computers is generally licensed in the same way as other Linux/UNIX versions. A single-CPU 32-bit version is also available as a shrink-wrap licensed product which is known as Gaussian 09IM.
All Linux/UNIX versions of Gaussian 09 can run on single CPU systems and in parallel on shared-memory multiprocessor systems. Gaussian 09W is available in separate single CPU and multiprocessor versions. Gaussian 09M is available in a single-CPU version only. For cluster and network parallel execution, the Linda parallel computing environment software must also be licensed. An updated version of Linda is required for all versions of G09.
What's New in Gaussian 09
New Features, New Chemistry
Gaussian 09 offers new features and performance enhancements which will enable you to model molecular systems of increasing size, with more accuracy, and/or under a broader range of real world conditions. We will introduce you to the most important of these capabilities here. For more information, consult the Gaussian 09 User's Reference, which is also available online here.
Model Reactions of Very Large Systems with ONIOM
Gaussian's ONIOM facility offers 2 and 3 layer ONIOM calculations using any applicable method for any layer and supporting both MO:MM and MO:MO models. All molecular properties can be predicted by ONIOM calculations, and standard program features are all supported (e.g., wavefunction stability calculations).
The ONIOM facility has been significantly enhanced in Gaussian 09 [1-4,40]. For example, it now includes electronic embedding for MO:MM transition structure optimizations and frequency calculations (whereby the electrostatic properties of the MM region are taken into account during computations on the QM region). It also provides a fast, reliable optimization algorithm that takes the coupling between atoms in the model system and those only in the MM layer into account and uses microiterations for the latter between traditional optimization steps on the model system. Gaussian 09 provides many additional enhancements to the ONIOM facility, including the following:
Transition state optimizations.
Much faster IRC calculations [37-39].
Analytic frequency calculations including electronic embedding, with a specialized algorithm for very large MM regions.
Calculations in solution.
Enhanced customizable MM force fields.
New implementations [5] of AM1, PM3, PM3MM, PM6 and PDDG semi-empirical methods with true analytic gradients and frequencies.
A powerful, flexible facility for constructing ONIOM initial guesses using different guesses for each layer, including the results of previous calculations.
General performance enhancements.
Study Excited States in the Gas Phase and in Solution
Gaussian 09 includes many new features for studying excited state systems, reactions and processes:
Analytic time-dependent DFT (TD-DFT) gradients, allowing for DFT-quality optimizations for excited state structures [6-7,36].
The equations of motion coupled cluster singles and doubles (EOM-CCSD) method [8-12,40], a high accuracy method comparable to CCSD for the ground state.
State-specific solvation excitations and de-excitations [13-14].
Franck-Condon and Herzberg-Teller analyses (and FCHT) [15-18].
Full support for CIS and TD-DFT calculations in solution (equilibrium and non-equilibrium) [7,19-20].
Enhanced Solvent Effects Capabilities
Gaussian 09 provides significantly enhanced solvation features [13-14,21,41]. In addition to the excited state features mentioned above, the SCRF facility also includes a new implementation incorporating a continuous surface charge formalism that ensures continuity, smoothness and robustness of the reaction field, and which also has continuous derivatives with respect to atomic positions and external perturbing fields. This results in faster, more reliable optimizations (comparable in job time to ones in the gas phase) and accurate frequency calculations in solution. Gaussian 09 also provides the SMD method for predicting absolute solvation energies and partition coefficients [22].
Additional Spectra Prediction
Analytic HF and DFT first hyperpolarizabilities and numeric second hyperpolarizabilities.
Analytic static and dynamic Raman intensities (HF and DFT).
Analytic dynamic ROA intensities (HF and DFT) [23-28].
Enhanced anharmonic frequency calculations [29-30].
New and Enhanced Methods
Analytic gradients for the Brueckner Doubles (BD) method [31].
Many new DFT functionals, including ones incorporating long range corrections, empirical dispersion, and double hybrids. See this page.
Restricted open shell (RO) calculations for MP3 and MP4 energies [32-34] and CCSD energies [35].
New implementations [5] of AM1, PM3, PM3MM, PM6 and PDDG semi-empirical methods with true analytic gradients and frequencies. Semi-empirical parameters also fully customizable. Solvent effects are also supported with these methods.
Ease-of-Use Features
Reliable restarts of many more calculation types.
Freezing atoms by type, fragment, ONIOM layer and/or PDB residue.
Selecting and sorting normal modes of interest during a frequency calculation, and saving and reading normal modes to and from the checkpoint file.
Saving post-SCF amplitudes to the checkpoint file for future reuse as the initial guess for a calculation with a larger basis set.
Population analysis of individual orbitals.
Fragment-based initial guess and population analysis.
Support for PDB information: atom and residue names, residue numbers, chain IDs, and secondary structures.
Performance Improvements
We have made substantial performance improvements throughout the program. Some of the largest speedups include optimizations for large molecules, frequency calculations on large molecules (as much as 16x in parallel), IRC calculations (~3x faster), and optical rotations (~2x faster).
Selected References
For space reasons, the following list includes primarily recent references, especially for enhancements to previously released capabilities. See the Gaussian 09 User's Reference for comprehensive citation lists for all program features.1 T. Vreven, M. J. Frisch, K. N. Kudin, H. B. Schlegel, and K. Morokuma, Mol. Phys., 104 (2006) 701.
2 T. Vreven and K. Morokuma, in Annual Reports in Computational Chem., Ed. D. C. Spellmeyer, Vol. 2 (Elsevier, 2006) 35.
3 F. Clemente, T. Vreven, and M. J. Frisch, in Quantum Biochemistry, Ed. C. Matta (Wiley VCH, 2008).
4 T. Vreven and K. Morokuma, in Continuum Solvation Models in Chemical Physics, Ed. B. Mennucci and R. Cammi (Wiley, 2008).
5 M. J. Frisch, G. Scalmani, T. Vreven, and G. Zheng, Mol. Phys., 107 (2009) 881.
6 F. Furche and R. Ahlrichs, J. Chem. Phys., 117 (2002) 7433.
7 G. Scalmani, M. J. Frisch, B. Mennucci, J. Tomasi, R. Cammi, and V. Barone, J. Chem. Phys., 124 (2006) 094107: 1.
8 H. Koch and P. Jørgensen, J. Chem. Phys., 93 (1990) 3333.
9 J. F. Stanton and R. J. Bartlett, J. Chem. Phys., 98 (1993) 7029.
10 H. Koch, R. Kobayashi, A. Sánchez de Merás, and P. Jørgensen, J. Chem. Phys., 100 (1994) 4393.
11 M. Kállay and J. Gauss, J. Chem. Phys., 121 (2004) 9257.
12 M. Caricato, G. W. Trucks and M. J. Frisch, J. Chem. Phys., in press.
13 R. Improta, V. Barone, G. Scalmani, and M. J. Frisch, J. Chem. Phys., 125 (2006) 054103: 1.
14 R. Improta, G. Scalmani, M. J. Frisch, and V. Barone, J. Chem. Phys., 127 (2007) 074504: 1.
15 V. Barone, J. Bloino, M. Biczysko, and F. Santoro, J. Chem. Theory and Comput., 5 (2009) 540.
16 F. Santoro, R. Improta, A. Lami, J. Bloino, and V. Barone, J. Chem. Phys., 126 (2007) 084509: 1.
17 F. Santoro, A. Lami, R. Improta, and V. Barone, J. Chem. Phys., 126 (2007) 184102.
18 F. Santoro, A. Lami, R. Improta, J. Bloino, and V. Barone, J. Chem. Phys., 128 (2008) 224311.
19 R. Cammi, B. Mennucci, and J. Tomasi, J. Phys. Chem. A, 104 (2000) 5631.
20 M. Cossi and V. Barone, J. Chem. Phys., 115 (2001) 4708.
21 J. Tomasi, B. Mennucci, and R. Cammi, Chem. Rev., 105 (2005) 2999.
22 A. V. Marenich, C. J. Cramer, and D. G. Truhlar, J. Phys. Chem. B, 113 (2009) 6378.
23 T. Helgaker, K. Ruud, K. L. Bak, P. Jørgensen, and J. Olsen, Faraday Discuss., 99 (1994) 165.
24 R. K. Dukor and L. A. Nafie, in Encyclopedia of Analytical Chemistry: Instrumentation and Applications, Ed. R. A. Meyers (Wiley & Sons, Chichester, 2000) 662.
25 K. Ruud, T. Helgaker, and P. Bour, J. Phys. Chem. A, 106 (2002) 7448.
26 L. D. Barron, Molecular Light Scattering and Optical Activity, 2nd ed. (Cambridge University Press, Cambridge, UK, 2004).
27 A. J. Thorvaldsen, K. Ruud, K. Kristensen, P. Jørgensen, and S. Coriani, J. Chem. Phys., 129 (2008) 214108.
28 J. R. Cheeseman, G. S. Scalmani, and M. J. Frisch, in prep.
29 V. Barone, J. Chem. Phys., 120 (2004) 3059.
30 V. Barone, J. Chem. Phys., 122 (2005) 014108: 1.
31 R. Kobayashi, N. C. Handy, R. D. Amos, G. W. Trucks, M. J. Frisch, and J. A. Pople, J. Chem. Phys., 95 (1991) 6723.
32 P. J. Knowles, J. S. Andrews, R. D. Amos, N. C. Handy, and J. A. Pople, Chem. Phys. Lett., 186 (1991) 130.
33 W. J. Lauderdale, J. F. Stanton, J. Gauss, J. D. Watts, and R. J. Bartlett, Chem. Phys. Lett., 187 (1991) 21.
34 W. J. Lauderdale, J. F. Stanton, J. Gauss, J. D. Watts, and R. J. Bartlett, J. Chem. Phys., 97 (1992) 6606.
35 J. D. Watts, J. Gauss, and R. J. Bartlett, J. Chem. Phys., 98 (1993) 8718.
36 M. Caricato, B. Mennucci, J. Tomasi, F. Ingrosso, R. Cammi, S. Corni, and G. Scalmani, J. Chem. Phys., 124 (2006) 124520.
37 H. P. Hratchian and H. B. Schlegel, in Theory and Applications of Computational Chemistry: The First 40 Years, Ed. C. E. Dykstra, G. Frenking, K. S. Kim, and G. Scuseria (Elsevier, Amsterdam, 2005) 195.
38 H. P. Hratchian and H. B. Schlegel, J. Chem. Phys., 120 (2004) 9918.
39 H. P. Hratchian and H. B. Schlegel, J. Chem. Theory and Comput., 1 (2005) 61.
40 M. Caricato, T. Vreven, G. W. Trucks, M. J. Frisch and K. B. Wiberg, J. Chem. Phys., 131 (2009) 134105.
41 G. Scalmani and M. J. Frisch, in prep.
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° °
° CRACKER ......: TEAM EAT °
PROTECTION ...: SERIAL
DIFFICULTY ...: GUESS!
PACKAGER ....: TEAM EAT
FORMAT ......: ZIP/RAR
ARCHIVE NAME.: eatg0901.zip
No OF DISKS .: [XX/40]
REQUIREMENTS .: WinXP/Vista/Win7
PRICE ........: $4,500.00
WEBSITE.......: http://www.gaussian.com/g_prod/g09.htm
²²°² RELEASE NOTES ²°²²
Gaussian 09 is the latest version of the Gaussian
series of electronic structure programs, used by
chemists, chemical engineers, biochemists,
physicists and other scientists worldwide. Starting
from the fundamental laws of quantum mechanics,
Gaussian 09 predicts the energies, molecular
structures, vibrational frequencies and molecular
properties of molecules and reactions in a wide
variety of chemical environments. Gaussian 09's
models can be applied to both stable species and
compounds which are difficult or impossible to
observe experimentally (e.g., short-lived
intermediates and transition structures).
Gaussian 09 provides the most advanced modeling
capabilities available today, and it includes many
new features and enhancements which significantly
expand the range of problems and systems which can
be studied. With Gaussian 09, you can model larger
systems and more complex problems than ever before,
even on modest computer hardware.
What sets Gaussian 09 apart from other programs?
* Gaussian 09 produces accurate, reliable and
complete models without cutting corners.
* A wide variety of methods makes Gaussian 09
applicable to the full range of chemical
conditions and problem sizes and across the entire
periodic table.
* Gaussian 09 provides state-of-the-art performance
in single CPU, multiprocessor/multicore and
cluster/network computing environments.
* Setting up calculations is simple and
straightforward, and even complex techniques are
fully automated. The flexible, easy-to-use options
give you complete control over calculation details
when needed.
* Results from all calculation types are presented
in natural and intuitive graphical form by
GaussView 5.
What is unique about Gaussian 09's ONIOM features?
* Many programs now include some version of MO:MM
models. However, Gaussian 09's ONIOM facility is
far more advanced in many important ways:
* It is a general facility allowing you to use any
method for any layer, supporting both MO:MM and
MO:MO models. Gaussian 09's new implementations of
semi-empirical methods including analytic
frequencies are also available to ONIOM
calculations. Two and three layer ONIOM
calculations are supported by all features.
* ONIOM is an integral part of Gaussian 09. All
molecular properties are supported for ONIOM
calculations. Excited states and molecules and
reactions in solution are supported in addition to
ground state, gas phase systems.
* Energies, optimizations and efficient analytic
frequencies are provided. Also, true IRC
calculations can be performed (rather than mere
"coordinate driving"). These capabilities allow
you to characterize stationary points and explore
potential energy surfaces even for very large
molecules and with electronic embedding.
Wavefunction stability testing and optimization
are also supported.
* Different initial guesses can be specified for
each ONIOM layer, including retrieving results
from previous jobs.
* The implementation in Gaussian 09 is efficient and
reliable.
Gaussian 09 features at a glance
Fundamental Algorithms
* Calculation of 1- & 2-electron integrals over any
contracted gaussian functions
* Conventional, direct, semi-direct and in-core
algorithms
* Linearized computational cost via automated fast
multipole methods (FMM) and sparse matrix
techniques
* Network/cluster and shared memory (SMP)
parallelism
* Harris initial guess (much more accurate,
especially for metals)
* Initial guess generated from fragment guesses or
fragment SCF solutions
* Density fitting and Coulomb engine for pure DFT
calculations, including automated generation of
fitting basis sets
* O(N) exact exchange for HF and hybrid DFT
* 1D, 2D, 3D periodic boundary conditions (PBC)
energies & gradients (HF & DFT)
Model Chemistries
* Molecular Mechanics: Amber, DREIDING and UFF
energies, gradients, and frequencies; standalone
MM program; custom force fields
Ground State Semi-Empirical
* CNDO/2, INDO, MINDO3 and MNDO energies and
gradients
* Newly implemented AM1, PM3, PM3MM, PM6 and PDDG
energies, gradients and analytic freqs., with
custom parameters
* DFTB and DFTBA methods
Self Consistent Field (SCF)
* SCF restricted and unrestricted energies,
gradients and frequencies, and RO energies and
gradients
* Default EDIIS+CDIIS convergence algorithm and
optional Quadratic Convergent SCF
* Complete Active Space SCF (CASSCF) energies,
gradients & frequencies; active spaces of up to 14
orbitals (8 for freqs.)
* Restricted Active Space SCF (RASSCF) energies and
gradients
* Generalized Valence Bond-Perfect Pairing energies
and gradients
* Wavefunction stability analysis (HF & DFT)
Density Functional Theory
* Closed shell and open shell energies, gradients &
frequencies, and RO energies & gradients are
available for all DFT methods.
* Exchange functionals: Slater, Xa, Becke 88,
Perdew-Wang 91, Barone-modified PW91, Gill 96,
OPTX, TPSS, BRx, PKZB, wPBEh, PBEh
* Correlation functionals: VWN, VWN5, LYP, Perdew
81, Perdew 86, Perdew-Wang 91, PBE, B95, TPSS,
KCIS, BRC, PKZB
* Other pure functionals: VSXC, HCTH functional
family
* Hybrid methods: B3LYP, B3P86, P3PW91, B1 and
variations, B98, B97-1, B97-2, PBE1PBE, HSEh1PBE
and variations, O3LYP, TPSSh, BMK, M05 & M06 and
variations, X3LYP; user-configurable hybrid
methods
* Empirical dispersion: B97D
* Long range-corrected: LC-wPBE, CAM-B3LYP, WB97XD
and variations, Hirao's general LC correction
Electron Correlation
* All methods/job types are available for both
closed and open shell systems and may optionally
use frozen core orbitals; restricted open shell
calculations are available for MP2, MP3, MP4 and
CCSD/CCSD(T) energies.
* MP2 energies, gradients, and frequencies
* B2PLYP and MPW2PLYP double hybrid DFT energies,
gradients and frequencies, with optional empirical
dispersion
* CASSCF calculations with MP2 correlation for any
specified set of states
* MP3 and MP4(SDQ) energies and gradients
* MP4(SDTQ) and MP5 energies
* Configuration Interaction (CISD) energies &
gradients
* Quadratic CI energies & gradients; QCISD(TQ)
energies
* Coupled Cluster methods: restartable CCD, CCSD
energies & gradients, CCSD(T) energies; optionally
input amplitudes computed with smaller basis set
* Brueckner Doubles (BD) energies and gradients,
BD(T) energies; optionally input amplitudes &
orbitals computed with a smaller basis set
* Enhanced Outer Valence Green's Function (OVGF)
methods for ionization potentials & electron
affinities
* Complete Basis Set (CBS) MP2 Extrapolation
* Douglas-Kroll-Hess scalar relativistic
Hamiltonians
Automated High Accuracy Energies
* G1, G2, G3, G4 and variations
* CBS-4, CBS-q, CBS-QB3, ROCBS-QB3, CBS-Q, CBS-APNO
* W1U, W1BD, W1RO
Basis Sets and DFT Fitting Sets
* STO-3G, 3-21G, ..., 6-31G, 6-31G+, 6-311G, D95,
D95V, SHC, LanL2DZ, cc-pV{D,T,Q,5,6}Z,
Dcc-p{D,T}Z, SV, SVP, TZV, QZVP, EPR-II, EPR-III,
Midi!, UGBS*, MTSmall, DG{D,T}ZVP
* Effective Core Potentials (through second
derivatives): LanL2DZ, CEP through Rn,
Stuttgart/Dresden
* Support for basis functions and ECPs of arbitrary
angular momentum
* DFT fitting sets: DGA1, DGA1, W06; auto-generated
fitting sets; optional default enabling of density
fitting
Geometry Optimizations and Reaction Modeling
* Geometry optimizations for equilibrium structures,
transition structures, and higher saddle points,
in redundant internal, internal (Z-matrix),
Cartesian, or mixed internal and Cartesian
coordinates
* Redundant internal coordinate algorithm designed
for large system, semi-empirical optimizations
* Newton-Raphson and Synchronous Transit-Guided
Quasi-Newton (QST2/3) methods for locating
transition structures
* IRCMax transition structure searches
* Relaxed and unrelaxed potential energy surface
scans
* New implementation of intrinsic reaction path
following (IRC), applicable to ONIOM QM:MM with
thousands of atoms
* Reaction path optimization
* BOMD molecular dynamics (all analytic gradient
methods); ADMP molecular dynamics: HF, DFT,
ONIOM(MO:MM)
* Optimization of conical intersections via
state-averaged CASSCF
Vibrational Analysis
* Vibrational frequencies and normal modes,
including display/output limiting to specified
atoms/residues/modes (optional mode sorting)
* Restartable analytic HF and DFT freqs.
* MO:MM ONIOM frequencies including electronic
embedding
* Analytic Infrared and static and dynamic Raman
intensities (HF & DFT; MP2 for IR)
* Pre-resonance Raman spectra (HF and DFT)
* Projected frequencies perpendicular to a reaction
path
* NMR shielding tensors & GIAO magnetic
susceptibilities (HF, DFT, MP2) and enhanced
spin-spin coupling (HF, DFT)
* Vibrational circular dichroism (VCD) rotational
strengths (HF and DFT)
* Dynamic Raman Optical Activity (ROA) intensities
* Harmonic vibration-rotation coupling
* Enhanced anharmonic vibrational analysis
* Anharmonic vibration-rotation coupling via
perturbation theory
* Hindered rotor analysis
Molecular Properties
* Electronic circular dichroism (ECD) rotational
strengths (HF and DFT)
* Electrostatic potential, electron density, density
gradient, Laplacian, and magnetic shielding &
induced current densities over an automatically
generated grid
* Multipole moments through hexadecapole
* Population analysis, including per-orbital
analysis for specified orbitals
* Biorthogonalization of molecular orbitals
(producing corresponding orbitals)
* Electrostatic potential-derived charges
* Natural orbital analysis and natural transition
orbitals
* Natural Bond Orbital (NBO) analysis, including
orbitals for CAS jobs
* Electrostatic energy & Fermi contact terms
* Static and frequency-dependent analytic
polarizabilities and hyperpolarizabilities (HF and
DFT); numeric 2nd hyperpolar-izabilities (HF; DFT
w/ analytic 3rd derivs.)
* Approx. CAS spin orbit coupling between states
* Enhanced optical rotations and optical rotary
dispersion (ORD)
* Hyperfine spectra components: electronic g
tensors, Fermi contact terms, anisotropic Fermi
contact terms, rotational constants, dipole
hyperfine terms, quartic centrifugal distortion,
electronic spin rotation tensors, nuclear electric
quadrupole constants, nuclear spin rotation
tensors
* Franck-Condon analysis (photoionization)
* ONIOM integration of electric and magnetic
properties
ONIOM Calculations
* Enhanced 2 and 3 layer ONIOM energies, gradients
and frequencies using any available method for any
layer
* Optional electronic embedding for MO:MM energies,
gradients and frequencies
* Enhanced MO:MM ONIOM optimizations to minima and
transition structures via microiterations
including electronic embedding
* Support for IRC calculations
* ONIOM integration of electric and magnetic
properties
Excited States
* ZINDO energies
* CI-Singles energies, gradients, & freqs.
* Restartable time-dep. HF & DFT energies and
gradients
* SAC-CI energies and gradients
* EOM-CCSD energies (restartable); optionally input
amplitudes computed with a smaller basis set
* Franck-Condon, Herzberg-Teller and FCHT analyses
* CI-Singles and TD-DFT in solution
* State-specific excitations and de-excitations in
solution
Self-Consistent Reaction Field Solvation Models
* New implementation of the Polarized Continuum
Model (PCM) facility for energies, gradients and
frequencies
* Solvent effects on vibrational spectra, NMR, and
other properties
* Solvent effects for ADMP trajectory calcs.
* Solvent effects for ONIOM calculations
* Enhanced solvent effects for excited states
* SMD model for כG of solvation
* Other SCRF solvent models (HF & DFT): Onsager
energies, gradients and freqs., Isodensity Surface
PCM (I-PCM) energies and Self-Consistent
Isodensity Surface PCM (SCI-PCM) energies and
gradients
Ease-of-Use Features
* Automated counterpoise calculations
* Automated optimization followed by frequency or
single point energy
* Ability to easily add, remove, freeze,
differentiate redundant internal coords
* Simplified isotope substitution and
temperature/pressure specification in the route
section
* Freezing by fragment for ONIOM optimizations
* Simplified fragment definitions on molecule
specifications
* Many more restartable job types
* Atom freezing in optimizations by type, fragment,
ONIOM layer and/or residue
* QST2/QST3 automated transition structure
optimizations
* Saving and reading normal modes
° ²° COMMENTS °² °
² ²
² ²
² ²
Do NOT distribute this release outside of the scene
Keep the scene alive and secure!
All good progs start as freeware,
then things get worse ...;-)
²²°² INSTALLATION NOTES ²°²²
±²² ²²±
±² ² `TLB' ² ²±
± ± Try it, Like it, Buy it! ± ±
1. Unpack to the folder: C:\Program Files\G09W
2. RFTM and start using it, as it's already fixed.
GaussView is also included for your convenience.
That's all. Have fun using it!;-)
___________________________________________________________________
Always remember to block applications (or go off line) from calling
home 'during install'. Once installed, disable 'check for automatic
updates' option if available, so that you don't get it blacklisted.
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